2-[4-(1H-pyrazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 252916
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nccc1)c1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C11H13N3/c12-7-6-10-2-4-11(5-3-10)14-9-1-8-13-14/h1-5,8-9H,6-7,12H2
• InChIKey: QVDPRDMFHSTLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrazol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(pyrazol-1-yl)phenyl]ethanamine
• Synonyms: 2-[4-(1H-pyrazol-1-yl)phenyl]ethanamine

Database IDs

• MDL Number: MFCD08449274
• PubChem SID: 164308826
• PubChem CID: 16227506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5389405
• LogD (pH = 7.4): -0.8719891
• Log P: 1.4734939
• Molar Refractivity: 57.6481 cm^3
• Polarizability: 22.573662 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.487

Product Information

• Purity: 95%